[molpro-user] CPHF convergence and various thresholds

Gregersen, Brent Brent.Gregersen at deshaw.com
Tue Aug 28 14:25:14 BST 2007

For CPHF convergence two thresholds are initially printed, "convergence
threshold=1.0D-06" and "integral threshold=1.0D-11". What are the
keywords to change the convergence and integral thresholds used in the
CPHF solver? (Some of our jobs fail to converge the CPHF calculation,
while others realize there is no convergence, and set the "integral
threshold" to 1.0D-13 at which point the calculation is usually
successful. I would like to be able to reduce the integral threshold for
these problematic calculations)

Also, when doing something like "hf;accu=15" which internal variable is
modified? I do not see any variables in the output with a value of


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